1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one

C12H21NO3 — CID 107939106

IUPAC1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
SMILESCCCOCC(=O)N1CCCC1CC(C)=O
InChIInChI=1S/C12H21NO3/c1-3-7-16-9-12(15)13-6-4-5-11(13)8-10(2)14/h11H,3-9H2,1-2H3
InChIKeyXAQKOINLWBWCJT-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.38
Rot. Bonds6

About 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one

1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one (PubChem CID 107939106) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
PubChem CID107939106
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
SMILESCCCOCC(=O)N1CCCC1CC(C)=O
InChIInChI=1S/C12H21NO3/c1-3-7-16-9-12(15)13-6-4-5-11(13)8-10(2)14/h11H,3-9H2,1-2H3
InChIKeyXAQKOINLWBWCJT-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-propoxyethanone
CID 114018464
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
2-ethoxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410962
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone;hydrochloride
CID 119633758
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propoxyethanone
CID 107940234
1-[1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]propan-2-one
CID 79540089
2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107217978
1-[1-(2-cyclohexylacetyl)azepan-2-yl]propan-2-one
CID 79552906
1-[1-(2-cycloheptylacetyl)azepan-2-yl]propan-2-one
CID 114457934

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one (CID 107939106) is 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one is CCCOCC(=O)N1CCCC1CC(C)=O.
What is the InChIKey of 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one?
The InChIKey is XAQKOINLWBWCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-7-16-9-12(15)13-6-4-5-11(13)8-10(2)14/h11H,3-9H2,1-2H3.
What are the key properties of 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one?
1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one has a molecular weight of 227.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 107939106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).